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ASINEX-ZINC02707547

 MMsINC code: MMs00276683
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(CNCCO)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -0.93065  SlogP: 0.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696706  Sterimol/B1: 3.03704  Sterimol/B2: 3.17043  Sterimol/B3: 3.97364
  Sterimol/B4: 6.07691  Sterimol/L: 15.0206 
 
 Surface and Volume Properties
  Accessible surface: 488.579  Positive charged surface: 336.062  Negative charged surface: 146.673  Volume: 240.25
  Hydrophobic surface: 380.07  Hydrophilic surface: 108.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00276684
ASINEX-ZINC02707547